ergo
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Functions for computing the matrix of a dipole/quadrupole/etc operator. Full and sparse versions. More...
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Functions | |
int | compute_overlap_matrix (const BasisInfoStruct &basisInfoA, const BasisInfoStruct &basisInfoB, ergo_real *result) |
int | compute_operator_matrix_full (const BasisInfoStruct &basisInfoA, const BasisInfoStruct &basisInfoB, int pow_x, int pow_y, int pow_z, ergo_real *result) |
int | compute_operator_matrix_sparse (const BasisInfoStruct &basisInfoA, const BasisInfoStruct &basisInfoB, int pow_x, int pow_y, int pow_z, int n_A, int n_B, std::vector< int > &nvaluesList, std::vector< std::vector< int > > &colindList, std::vector< std::vector< ergo_real > > &valuesList) |
computes the matrix of a dipole/quadrupole/etc operator. More... | |
Functions for computing the matrix of a dipole/quadrupole/etc operator. Full and sparse versions.
int compute_operator_matrix_full | ( | const BasisInfoStruct & | basisInfoA, |
const BasisInfoStruct & | basisInfoB, | ||
int | pow_x, | ||
int | pow_y, | ||
int | pow_z, | ||
ergo_real * | result | ||
) |
References compute_operator_matrix_sparse(), do_output(), LOG_AREA_INTEGRALS, LOG_CAT_ERROR, and BasisInfoStruct::noOfBasisFuncs.
Referenced by compute_overlap_matrix(), and ErgoOperator::getOper().
int compute_operator_matrix_sparse | ( | const BasisInfoStruct & | basisInfoA, |
const BasisInfoStruct & | basisInfoB, | ||
int | pow_x, | ||
int | pow_y, | ||
int | pow_z, | ||
int | n_A, | ||
int | n_B, | ||
std::vector< int > & | nvaluesList, | ||
std::vector< std::vector< int > > & | colindList, | ||
std::vector< std::vector< ergo_real > > & | valuesList | ||
) |
computes the matrix of a dipole/quadrupole/etc operator.
The columns and rows enumerate basisInfoA and basisInfoB respectively. The operator is in the form: X = (x^pow_x*y^pow_y*z^pow_z). The resulting matrix (possibly rectangular) is returned in nvaluesList, colindList, valuesList. Overlap matrix is associated with triple (0,0,0), X component of the dipole moment with (1,0,0), etc. The parameters pow_x pow_y pow_z determine the operator. The parameters n_A n_B give the number of basis functions in each of the two basis sets. The result is stored using the lists nvaluesList colindList valuesList each having length n_A.
References BasisInfoStruct::basisFuncList, DistributionSpecStruct::centerCoords, BasisFuncStruct::centerCoords, DistributionSpecStruct::coeff, compute_integral_of_simple_prim(), BoxSystem::create_box_system(), distance(), do_output(), get_basis_func_extent_list(), BoxSystem::get_items_near_point(), get_largest_simple_integral(), get_product_simple_primitives(), LOG_AREA_INTEGRALS, LOG_CAT_ERROR, LOG_CAT_INFO, MATRIX_ELEMENT_THRESHOLD_VALUE, DistributionSpecStruct::monomialInts, BasisInfoStruct::noOfBasisFuncs, Util::TimeMeter::print(), template_blas_fabs(), and template_blas_sqrt().
Referenced by compute_operator_matrix_full(), compute_operator_matrix_sparse_symm(), and compute_R_matrix_sparse().
int compute_overlap_matrix | ( | const BasisInfoStruct & | basisInfoA, |
const BasisInfoStruct & | basisInfoB, | ||
ergo_real * | result | ||
) |
References compute_operator_matrix_full().
Referenced by es_get_polarisability(), es_getexc(), and load_density_and_project_full().